ergo
operator_matrix.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
38 #ifndef OPERATOR_MATRIX_HEADER
39 #define OPERATOR_MATRIX_HEADER
40 
41 #include "integral_info.h"
42 #include "basisinfo.h"
43 
44 
45 int compute_overlap_matrix(const BasisInfoStruct & basisInfoA,
46  const BasisInfoStruct & basisInfoB,
47  ergo_real* result);
48 
49 int compute_operator_matrix_full(const BasisInfoStruct & basisInfoA,
50  const BasisInfoStruct & basisInfoB,
51  int pow_x,
52  int pow_y,
53  int pow_z,
54  ergo_real* result);
55 
56 int compute_operator_matrix_sparse(const BasisInfoStruct & basisInfoA,
57  const BasisInfoStruct & basisInfoB,
58  int pow_x,
59  int pow_y,
60  int pow_z,
61  int n_A,
62  int n_B,
63  std::vector<int> & nvaluesList,
64  std::vector< std::vector<int> > & colindList,
65  std::vector< std::vector<ergo_real> > & valuesList);
66 
67 
68 #endif
template_blas_sqrt
Treal template_blas_sqrt(Treal x)
BasisInfoStruct::noOfBasisFuncs
int noOfBasisFuncs
Definition: basisinfo.h:120
pi.h
Constants for the number pi and some related numbers like sqrt(pi).
DistributionSpecStruct
Definition: basisinfo.h:50
compute_operator_matrix_full
int compute_operator_matrix_full(const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, int pow_x, int pow_y, int pow_z, ergo_real *result)
Definition: operator_matrix.cc:60
LOG_CAT_ERROR
#define LOG_CAT_ERROR
Definition: output.h:47
DistributionSpecStruct::centerCoords
ergo_real centerCoords[3]
x0, y0, z0
Definition: basisinfo.h:54
ergo_real
double ergo_real
Definition: realtype.h:69
compute_operator_matrix_full
int compute_operator_matrix_full(const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, int pow_x, int pow_y, int pow_z, ergo_real *result)
Definition: operator_matrix.cc:60
boysfunction.h
Code for Boys function evaluation.
box_system.h
BoxSystem class representing a hierarchical data structure of boxes in 3D space (an oct-tree).
integrals_general.h
General functionality related to computation of integrals involving Gaussian basis functions.
BasisInfoStruct
Definition: basisinfo.h:112
get_product_simple_primitives
int get_product_simple_primitives(const BasisInfoStruct &basisInfoA, int iA, const BasisInfoStruct &basisInfoB, int iB, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
Definition: integrals_general.cc:268
template_blas_fabs
Treal template_blas_fabs(Treal x)
compute_operator_matrix_sparse
int compute_operator_matrix_sparse(const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, int pow_x, int pow_y, int pow_z, int n_A, int n_B, std::vector< int > &nvaluesList, std::vector< std::vector< int > > &colindList, std::vector< std::vector< ergo_real > > &valuesList)
computes the matrix of a dipole/quadrupole/etc operator.
Definition: operator_matrix.cc:116
compute_overlap_matrix
int compute_overlap_matrix(const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, ergo_real *result)
Definition: operator_matrix.cc:324
compute_overlap_matrix
int compute_overlap_matrix(const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, ergo_real *result)
Definition: operator_matrix.cc:324
Util::TimeMeter::print
void print(int area, const char *routine)
Definition: utilities.h:111
compute_operator_matrix_sparse
int compute_operator_matrix_sparse(const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, int pow_x, int pow_y, int pow_z, int n_A, int n_B, std::vector< int > &nvaluesList, std::vector< std::vector< int > > &colindList, std::vector< std::vector< ergo_real > > &valuesList)
computes the matrix of a dipole/quadrupole/etc operator.
Definition: operator_matrix.cc:116
integral_info.h
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
utilities.h
Basic OS access utilities.
LOG_CAT_INFO
#define LOG_CAT_INFO
Definition: output.h:49
basisinfo.h
Code for setting up basis functions starting from shells.
BasisInfoStruct::basisFuncList
BasisFuncStruct * basisFuncList
Definition: basisinfo.h:121
BasisFuncStruct::centerCoords
Vector3D centerCoords
Definition: basisinfo.h:90
LOG_AREA_INTEGRALS
#define LOG_AREA_INTEGRALS
Definition: output.h:60
DistributionSpecStruct::monomialInts
char monomialInts[4]
nx, ny, nz
Definition: basisinfo.h:55
get_largest_simple_integral
ergo_real get_largest_simple_integral(const BasisInfoStruct &basisInfo)
Computes the largest integral of any primitive in the basis set, when any x y z factors are ignored.
Definition: integrals_general.cc:343
compute_integral_of_simple_prim
ergo_real compute_integral_of_simple_prim(const DistributionSpecStruct &distr)
Definition: integrals_general.cc:318
DistributionSpecStruct::coeff
ergo_real coeff
Coefficient A.
Definition: basisinfo.h:51
operator_matrix.h
Functions for computing the matrix of a dipole/quadrupole/etc operator. Full and sparse versions.
BoxSystem
Definition: box_system.h:71
BoxSystem::get_items_near_point
int get_items_near_point(const box_item_struct *itemList, const ergo_real *coords, ergo_real distance, int *resultOrgIndexList) const
Goes through existning box system to find all items within specified distance from given reference po...
Definition: box_system.cc:430
get_basis_func_extent_list
int get_basis_func_extent_list(const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real maxAbsValue)
Computes an "extent" for each basis function in the basis set.
Definition: integrals_general.cc:402
distance
static ergo_real distance(const ergo_real *a, const ergo_real *b)
Coomputes distance between two points, they do not need to be of the Vector3D type.
Definition: dft_common.cc:526
do_output
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
Util::TimeMeter
Time-measuring class.
Definition: utilities.h:80
output.h
Functionality for writing output messages to a text file.
MATRIX_ELEMENT_THRESHOLD_VALUE
static const ergo_real MATRIX_ELEMENT_THRESHOLD_VALUE
Definition: operator_matrix.cc:56
BoxSystem::create_box_system
int create_box_system(box_item_struct *itemList, int noOfItems, ergo_real toplevelBoxSize)
Creates the box system.
Definition: box_system.cc:74